Materials Data on CoN5Cl3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1676864· OSTI ID:1676864

CoN5Cl3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four CoN5Cl3 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded in a distorted tetrahedral geometry to four N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.62–1.89 Å. There are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ atom. In the second N+0.20+ site, N+0.20+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.71 Å. In the third N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one Co2+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 2.45 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.54 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent N+0.20+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two N+0.20+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1676864
• Report Number(s): mp-1197510
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Co-N
CoN5Cl3
crystal structure